UCD Conway Institute & Siemens collaboration develop software to accelerate drug discovery

Results published recently in the Journal of Chemical Information and Modeling of the American Chemical Society describe the strides made by this collaborative research team working at the interface of biochemistry and computing.

Interactions between proteins are fundamental to biological processes. This presents an opportunity to use natural inhibitors or activators of these protein interactions as potential drug targets. However, their natural properties do not lend themselves to becoming candidate drugs and they often need to be modified to be effective.

Professor Shields uses the software package developed by Siemens to identify and screen vast numbers of compounds in order to compare structural motifs of peptides in proteins and small molecules, including potential drugs. The software developed has enabled analysis on a scale that would not be feasible on the laboratory bench.

By finding similar structures and potential compatibilities, it may be possible to block surface contacts of the proteins and control their interactions with other proteins. This potential may prove invaluable when it comes to designing novel drug therapies.

This work was supported by Scientific Foundation Ireland and Siemens as Industry Supplement Research Partnership programme between UCD and Siemens Research Ireland. The Irish Centre for High-End Computing (ICHEC) is acknowledged for their computational resources.